3-methyl-2-[4-methyl-2-(oxan-4-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol

C20H20F3N3O2 — CID 177223099

IUPAC3-methyl-2-[4-methyl-2-(oxan-4-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1cc(C)c2cn(C3CCOCC3)nc2n1
InChIInChI=1S/C20H20F3N3O2/c1-11-8-16(18-12(2)7-13(9-17(18)27)20(21,22)23)24-19-15(11)10-26(25-19)14-3-5-28-6-4-14/h7-10,14,27H,3-6H2,1-2H3
InChIKeyJUFDKLAHVSFTMQ-UHFFFAOYSA-N
MW391.39 g/mol
LogP4.79
Rot. Bonds2

About 3-methyl-2-[4-methyl-2-(oxan-4-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol

3-methyl-2-[4-methyl-2-(oxan-4-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol (PubChem CID 177223099) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is 3-methyl-2-[4-methyl-2-(oxan-4-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-methyl-2-[4-methyl-2-(oxan-4-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol
PubChem CID177223099
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name3-methyl-2-[4-methyl-2-(oxan-4-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1cc(C)c2cn(C3CCOCC3)nc2n1
InChIInChI=1S/C20H20F3N3O2/c1-11-8-16(18-12(2)7-13(9-17(18)27)20(21,22)23)24-19-15(11)10-26(25-19)14-3-5-28-6-4-14/h7-10,14,27H,3-6H2,1-2H3
InChIKeyJUFDKLAHVSFTMQ-UHFFFAOYSA-N
XLogP4.79
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yl)pyrazolo[3,4-b]pyridin-3-yl]ethanone
CID 177136260
3-methyl-2-[2-(5-oxaspiro[3.5]nonan-8-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol
CID 177223166
5-(2-fluoropropan-2-yl)-3-methyl-2-[2-(1-methylphosphinan-4-yl)pyrazolo[3,4-b]pyrazin-6-yl]phenol
CID 177136140
ethane;3-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenol
CID 177136418
(5S,6R)-5-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]-6-methylpiperidin-2-one
CID 176821623
2-[6-amino-5-[(3-fluorooxan-4-yl)iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane
CID 177136568
2-[6-amino-5-[[(3S,4R)-3-methyloxan-4-yl]iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136373
3-methyl-2-[7-(oxetan-3-yl)-2-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-5-(trifluoromethyl)phenol
CID 177019237
2-[6-amino-5-[C-(1-hydroxyethyl)-N-(oxolan-3-yl)carbonimidoyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136305
3-iodo-4-methyl-1-(oxan-4-yl)pyrazole
CID 79787692
2-[2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 175894294
5-bromo-6-methyl-2-(oxan-4-yl)indazole
CID 178165259

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-methyl-2-(oxan-4-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-methyl-2-[4-methyl-2-(oxan-4-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol (CID 177223099) is 3-methyl-2-[4-methyl-2-(oxan-4-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-methyl-2-[4-methyl-2-(oxan-4-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-methyl-2-[4-methyl-2-(oxan-4-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1cc(C)c2cn(C3CCOCC3)nc2n1.
What is the InChIKey of 3-methyl-2-[4-methyl-2-(oxan-4-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol?
The InChIKey is JUFDKLAHVSFTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-11-8-16(18-12(2)7-13(9-17(18)27)20(21,22)23)24-19-15(11)10-26(25-19)14-3-5-28-6-4-14/h7-10,14,27H,3-6H2,1-2H3.
What are the key properties of 3-methyl-2-[4-methyl-2-(oxan-4-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol?
3-methyl-2-[4-methyl-2-(oxan-4-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol has a molecular weight of 391.39 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-methyl-2-(oxan-4-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 177223099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).